Molecule

ID:48532

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂O₂
Molecular Mass
214.64884
Exact Mass
214.05090528
Charge
0
InChI
InChI=1S/C9H11ClN2O2/c1-12(5-6-13)9(14)7-3-2-4-11-8(7)10/h2-4,13H,5-6H2,1H3
InChIKey
RVMLVLUNQYQFGF-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1cccnc1Cl)CCO
Isomeric Smiles
c1(C(=O)N(CCO)C)c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
15.574231
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.18768437
LogD (pH = 7.4)
0.18768564
Log P
0.18768565
Molar Refractivity
54.9313
Polarizability
20.433947
Polar Surface Area
53.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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